CXY LATTICE,NONEQUIV.ATOMS 5 63 Cmcm MODE OF CALC=RELA unit=bohr 6.247057 36.813755 5.913520 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.42900000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.57100000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.70500000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.29500000 Z=0.75000000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.02300000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.97700000 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 1.69 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.11800000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.88200000 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 1.69 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.83100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.16900000 Z=0.75000000 B NPT= 781 R0=.000100000 RMT= 1.69 Z: 5.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000